3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one

C9H13IN2O3S — CID 66309911

IUPAC3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one
SMILESCCS(=O)(=O)CCCn1cncc(I)c1=O
InChIInChI=1S/C9H13IN2O3S/c1-2-16(14,15)5-3-4-12-7-11-6-8(10)9(12)13/h6-7H,2-5H2,1H3
InChIKeyOHVYZSHDACOXFL-UHFFFAOYSA-N
MW356.19 g/mol
LogP0.67
Rot. Bonds5

About 3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one

3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one (PubChem CID 66309911) has the molecular formula C9H13IN2O3S and a molecular weight of 356.19 g/mol. Its IUPAC name is 3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one
PubChem CID66309911
Molecular FormulaC9H13IN2O3S
Molecular Weight356.19 g/mol
Exact Mass355.97
IUPAC Name3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one
SMILESCCS(=O)(=O)CCCn1cncc(I)c1=O
InChIInChI=1S/C9H13IN2O3S/c1-2-16(14,15)5-3-4-12-7-11-6-8(10)9(12)13/h6-7H,2-5H2,1H3
InChIKeyOHVYZSHDACOXFL-UHFFFAOYSA-N
XLogP0.67
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one (CID 66309911) is 3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one is CCS(=O)(=O)CCCn1cncc(I)c1=O.
What is the InChIKey of 3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one?
The InChIKey is OHVYZSHDACOXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O3S/c1-2-16(14,15)5-3-4-12-7-11-6-8(10)9(12)13/h6-7H,2-5H2,1H3.
What are the key properties of 3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one?
3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one has a molecular weight of 356.19 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonylpropyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66309911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).